REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x1u_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.062 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 2 Q N 0.268 120.028 119.800 -0.067 0.000 2.295 2 Q HA 0.555 4.895 4.340 0.000 0.000 0.259 2 Q C -0.891 175.048 176.000 -0.103 0.000 0.976 2 Q CA -0.183 55.575 55.803 -0.074 0.000 0.923 2 Q CB 1.588 30.284 28.738 -0.069 0.000 1.185 2 Q HN 0.509 nan 8.270 nan 0.000 0.410 3 V N 4.511 124.364 119.914 -0.101 0.000 2.686 3 V HA 0.474 4.594 4.120 0.000 0.000 0.306 3 V C -0.818 175.209 176.094 -0.111 0.000 1.065 3 V CA -0.718 61.505 62.300 -0.130 0.000 0.894 3 V CB 2.072 33.819 31.823 -0.126 0.000 1.004 3 V HN 0.656 nan 8.190 nan 0.000 0.424 4 I N 4.525 125.015 120.570 -0.133 0.000 2.503 4 I HA 0.378 4.548 4.170 0.000 0.000 0.282 4 I C 0.212 176.296 176.117 -0.056 0.000 1.059 4 I CA -0.034 61.219 61.300 -0.078 0.000 1.081 4 I CB 1.520 39.463 38.000 -0.094 0.000 1.210 4 I HN 0.952 nan 8.210 nan 0.000 0.450 5 N N 2.189 120.860 118.700 -0.049 0.000 2.184 5 N HA 0.039 4.779 4.740 0.000 0.000 0.234 5 N C 0.172 175.647 175.510 -0.057 0.000 1.282 5 N CA -0.397 52.637 53.050 -0.026 0.000 0.877 5 N CB 0.863 39.288 38.487 -0.104 0.000 1.184 5 N HN 0.517 nan 8.380 nan 0.000 0.510 6 T N -2.943 111.581 114.554 -0.050 0.000 2.918 6 T HA 0.311 4.661 4.350 0.000 0.000 0.283 6 T C 0.798 175.465 174.700 -0.054 0.000 1.001 6 T CA -0.644 61.398 62.100 -0.097 0.000 1.041 6 T CB 0.735 69.598 68.868 -0.008 0.000 1.028 6 T HN -0.044 nan 8.240 nan 0.000 0.511 7 F N 0.841 120.828 119.950 0.062 0.000 2.065 7 F HA -0.085 4.442 4.527 0.000 0.000 0.298 7 F C 2.446 178.284 175.800 0.063 0.000 1.112 7 F CA 1.761 59.798 58.000 0.063 0.000 1.212 7 F CB -0.663 38.366 39.000 0.049 0.000 0.975 7 F HN 0.598 nan 8.300 nan 0.000 0.476 8 D N -0.344 120.207 120.400 0.251 0.000 2.117 8 D HA -0.099 4.542 4.640 0.000 0.000 0.198 8 D C 2.520 178.900 176.300 0.134 0.000 0.982 8 D CA 1.467 55.564 54.000 0.161 0.000 0.828 8 D CB -0.889 39.984 40.800 0.122 0.000 0.967 8 D HN 0.358 nan 8.370 nan 0.000 0.464 9 G N 0.936 109.807 108.800 0.118 0.000 2.421 9 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 9 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 9 G C 1.866 176.858 174.900 0.154 0.000 1.171 9 G CA 0.777 45.948 45.100 0.118 0.000 0.775 9 G HN 0.230 nan 8.290 nan 0.000 0.543 10 V N 1.335 121.326 119.914 0.128 0.000 2.453 10 V HA -0.005 4.115 4.120 0.000 0.000 0.247 10 V C 3.249 179.426 176.094 0.137 0.000 1.048 10 V CA 1.734 64.105 62.300 0.119 0.000 1.049 10 V CB -0.594 31.268 31.823 0.064 0.000 0.672 10 V HN 0.476 nan 8.190 nan 0.000 0.457 11 A N 0.130 123.039 122.820 0.150 0.000 1.898 11 A HA -0.221 4.099 4.320 0.000 0.000 0.216 11 A C 2.006 179.662 177.584 0.120 0.000 1.181 11 A CA 1.935 54.059 52.037 0.145 0.000 0.620 11 A CB -0.561 18.534 19.000 0.158 0.000 0.819 11 A HN 0.518 nan 8.150 nan 0.000 0.442 12 D N -1.526 118.945 120.400 0.120 0.000 2.097 12 D HA -0.162 4.478 4.640 0.000 0.000 0.195 12 D C 1.725 178.070 176.300 0.074 0.000 0.989 12 D CA 1.564 55.609 54.000 0.074 0.000 0.827 12 D CB -0.561 40.287 40.800 0.079 0.000 0.966 12 D HN 0.560 nan 8.370 nan 0.000 0.456 13 Y N 1.435 121.779 120.300 0.073 0.000 2.165 13 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 13 Y C 2.327 178.278 175.900 0.085 0.000 1.155 13 Y CA 1.217 59.428 58.100 0.186 0.000 1.164 13 Y CB -0.396 38.173 38.460 0.182 0.000 0.978 13 Y HN -0.083 nan 8.280 nan 0.000 0.513 14 L N -0.346 121.002 121.223 0.209 0.000 2.042 14 L HA -0.305 4.035 4.340 0.000 0.000 0.210 14 L C 2.428 179.225 176.870 -0.123 0.000 1.076 14 L CA 1.875 56.750 54.840 0.058 0.000 0.749 14 L CB -0.475 41.607 42.059 0.037 0.000 0.893 14 L HN 0.349 nan 8.230 nan 0.000 0.432 15 Q N -1.455 118.290 119.800 -0.092 0.000 2.163 15 Q HA -0.096 4.245 4.340 0.000 0.000 0.198 15 Q C 2.144 177.956 176.000 -0.313 0.000 0.954 15 Q CA 1.572 57.276 55.803 -0.165 0.000 0.851 15 Q CB -0.014 28.697 28.738 -0.045 0.000 0.928 15 Q HN 0.430 nan 8.270 nan 0.000 0.459 16 T N 0.093 114.391 114.554 -0.426 0.000 2.821 16 T HA -0.124 4.226 4.350 0.000 0.000 0.267 16 T C 0.666 174.721 174.700 -1.075 0.000 1.046 16 T CA 1.284 62.914 62.100 -0.783 0.000 1.139 16 T CB -0.088 68.177 68.868 -1.004 0.000 0.871 16 T HN 0.312 nan 8.240 nan 0.000 0.454 17 Y N -1.118 118.890 120.300 -0.488 0.000 2.527 17 Y HA 0.361 4.911 4.550 0.000 0.000 0.247 17 Y C 0.689 176.374 175.900 -0.358 0.000 1.138 17 Y CA -1.117 56.682 58.100 -0.500 0.000 1.228 17 Y CB -0.460 37.562 38.460 -0.730 0.000 1.252 17 Y HN 0.351 nan 8.280 nan 0.000 0.531 18 H N 1.056 119.798 119.070 -0.546 0.000 2.741 18 H HA -0.212 4.344 4.556 0.000 0.000 0.305 18 H C -0.131 175.087 175.328 -0.182 0.000 1.169 18 H CA 0.938 56.454 56.048 -0.888 0.000 1.144 18 H CB -1.103 28.189 29.762 -0.785 0.000 1.397 18 H HN 0.489 nan 8.280 nan 0.000 0.409 19 K N -0.802 119.671 120.400 0.122 0.000 2.625 19 K HA 0.506 4.826 4.320 0.000 0.000 0.284 19 K C -1.151 175.621 176.600 0.287 0.000 0.984 19 K CA -1.043 55.399 56.287 0.257 0.000 0.865 19 K CB 1.544 34.197 32.500 0.255 0.000 1.468 19 K HN -0.008 nan 8.250 nan 0.000 0.407 20 L N 1.465 122.774 121.223 0.143 0.000 2.436 20 L HA 0.374 4.714 4.340 0.000 0.000 0.265 20 L C -2.014 174.841 176.870 -0.025 0.000 1.168 20 L CA -1.984 52.846 54.840 -0.016 0.000 0.815 20 L CB 0.653 42.617 42.059 -0.157 0.000 1.109 20 L HN 0.535 nan 8.230 nan 0.000 0.462 21 P HA -0.020 nan 4.420 nan 0.000 0.271 21 P C -0.235 177.001 177.300 -0.107 0.000 1.238 21 P CA -0.195 62.547 63.100 -0.597 0.000 0.794 21 P CB 0.483 31.872 31.700 -0.518 0.000 0.959 22 D N -0.038 120.285 120.400 -0.129 0.000 2.348 22 D HA -0.097 4.544 4.640 0.000 0.000 0.216 22 D C 1.057 177.318 176.300 -0.064 0.000 0.970 22 D CA 0.727 54.700 54.000 -0.045 0.000 0.889 22 D CB -0.486 40.287 40.800 -0.045 0.000 0.912 22 D HN 0.450 nan 8.370 nan 0.000 0.524 23 N N -0.007 118.606 118.700 -0.144 0.000 2.501 23 N HA -0.143 4.597 4.740 0.000 0.000 0.195 23 N C -0.424 174.854 175.510 -0.387 0.000 1.213 23 N CA 0.055 52.950 53.050 -0.258 0.000 0.864 23 N CB -0.189 38.096 38.487 -0.337 0.000 0.999 23 N HN 0.132 nan 8.380 nan 0.000 0.454 24 Y N 1.195 121.447 120.300 -0.081 0.000 2.429 24 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 24 Y C 0.452 176.322 175.900 -0.049 0.000 1.004 24 Y CA -1.249 56.812 58.100 -0.065 0.000 1.075 24 Y CB 1.562 39.995 38.460 -0.045 0.000 1.214 24 Y HN 0.002 nan 8.280 nan 0.000 0.455 25 I N -0.005 120.623 120.570 0.096 0.000 2.656 25 I HA 0.422 4.592 4.170 0.000 0.000 0.292 25 I C -0.172 175.960 176.117 0.026 0.000 1.144 25 I CA -0.930 60.395 61.300 0.041 0.000 1.038 25 I CB 1.096 39.084 38.000 -0.020 0.000 1.244 25 I HN 0.625 nan 8.210 nan 0.000 0.420 26 T N 2.151 116.737 114.554 0.053 0.000 2.795 26 T HA 0.210 4.560 4.350 0.000 0.000 0.314 26 T C 1.025 175.749 174.700 0.040 0.000 1.069 26 T CA 0.048 62.184 62.100 0.061 0.000 1.071 26 T CB 0.845 69.762 68.868 0.081 0.000 0.988 26 T HN 0.784 nan 8.240 nan 0.000 0.543 27 K N 0.545 120.997 120.400 0.087 0.000 2.103 27 K HA -0.105 4.216 4.320 0.000 0.000 0.207 27 K C 2.737 179.472 176.600 0.226 0.000 1.048 27 K CA 1.345 57.747 56.287 0.191 0.000 0.930 27 K CB -0.488 32.190 32.500 0.296 0.000 0.716 27 K HN 0.576 nan 8.250 nan 0.000 0.444 28 S N 1.266 117.056 115.700 0.151 0.000 2.354 28 S HA -0.197 4.273 4.470 0.000 0.000 0.219 28 S C 1.803 176.472 174.600 0.114 0.000 1.035 28 S CA 1.482 59.757 58.200 0.125 0.000 1.037 28 S CB -0.158 63.096 63.200 0.090 0.000 0.956 28 S HN 0.278 nan 8.310 nan 0.000 0.428 29 E N 0.883 121.135 120.200 0.086 0.000 2.097 29 E HA -0.172 4.178 4.350 0.000 0.000 0.196 29 E C 2.319 178.963 176.600 0.073 0.000 1.000 29 E CA 1.188 57.628 56.400 0.066 0.000 0.804 29 E CB -0.337 29.391 29.700 0.047 0.000 0.740 29 E HN 0.612 nan 8.360 nan 0.000 0.454 30 A N 1.206 124.069 122.820 0.072 0.000 1.969 30 A HA -0.241 4.079 4.320 0.000 0.000 0.218 30 A C 2.115 179.853 177.584 0.257 0.000 1.169 30 A CA 1.459 53.541 52.037 0.075 0.000 0.635 30 A CB -0.409 18.504 19.000 -0.144 0.000 0.810 30 A HN 0.235 nan 8.150 nan 0.000 0.445 31 Q N -0.604 119.372 119.800 0.294 0.000 2.172 31 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 31 Q C 2.044 178.129 176.000 0.142 0.000 0.964 31 Q CA 1.151 57.103 55.803 0.248 0.000 0.855 31 Q CB -0.271 28.582 28.738 0.193 0.000 0.918 31 Q HN 0.604 nan 8.270 nan 0.000 0.444 32 A N 0.414 123.302 122.820 0.113 0.000 2.014 32 A HA -0.048 4.272 4.320 0.000 0.000 0.218 32 A C 1.791 179.418 177.584 0.071 0.000 1.163 32 A CA 0.665 52.748 52.037 0.076 0.000 0.652 32 A CB -0.283 18.754 19.000 0.062 0.000 0.808 32 A HN 0.429 nan 8.150 nan 0.000 0.449 33 L N -1.457 119.817 121.223 0.086 0.000 2.599 33 L HA 0.193 4.533 4.340 0.000 0.000 0.230 33 L C 1.558 178.481 176.870 0.088 0.000 1.141 33 L CA 0.615 55.498 54.840 0.072 0.000 0.877 33 L CB -0.005 42.090 42.059 0.060 0.000 1.009 33 L HN 0.574 nan 8.230 nan 0.000 0.447 34 G N -1.417 107.450 108.800 0.111 0.000 2.148 34 G HA2 -0.274 3.686 3.960 0.000 0.000 0.203 34 G HA3 -0.274 3.686 3.960 0.000 0.000 0.203 34 G C -0.219 174.770 174.900 0.149 0.000 0.993 34 G CA -0.475 44.684 45.100 0.099 0.000 0.661 34 G HN 0.245 nan 8.290 nan 0.000 0.518 35 W N 1.336 122.633 121.300 -0.006 0.000 2.210 35 W HA 0.503 5.163 4.660 0.000 0.000 0.330 35 W C -0.117 176.398 176.519 -0.007 0.000 1.334 35 W CA -0.264 57.073 57.345 -0.014 0.000 1.227 35 W CB 0.901 30.351 29.460 -0.017 0.000 1.178 35 W HN 0.379 nan 8.180 nan 0.000 0.560 36 V N 9.033 128.652 119.914 -0.491 0.000 2.398 36 V HA 0.305 4.425 4.120 0.000 0.000 0.282 36 V C 1.058 176.679 176.094 -0.789 0.000 1.014 36 V CA -0.374 61.586 62.300 -0.567 0.000 0.838 36 V CB 0.129 31.814 31.823 -0.230 0.000 1.018 36 V HN 0.890 nan 8.190 nan 0.000 0.432 37 A N 4.120 126.206 122.820 -1.223 0.000 1.894 37 A HA -0.250 4.070 4.320 0.000 0.000 0.220 37 A C 2.327 179.813 177.584 -0.163 0.000 1.237 37 A CA 2.906 54.492 52.037 -0.752 0.000 0.660 37 A CB -0.745 17.907 19.000 -0.580 0.000 0.835 37 A HN 1.273 nan 8.150 nan 0.000 0.461 38 S N -0.625 115.018 115.700 -0.096 0.000 2.537 38 S HA -0.087 4.383 4.470 0.000 0.000 0.240 38 S C 1.422 176.143 174.600 0.201 0.000 0.981 38 S CA 1.408 59.677 58.200 0.115 0.000 0.948 38 S CB -0.270 62.953 63.200 0.038 0.000 0.759 38 S HN 0.685 nan 8.310 nan 0.000 0.531 39 K N 0.507 120.913 120.400 0.010 0.000 2.352 39 K HA 0.268 4.588 4.320 0.000 0.000 0.194 39 K C 1.179 177.613 176.600 -0.277 0.000 1.038 39 K CA 0.333 56.607 56.287 -0.022 0.000 1.023 39 K CB -0.175 32.295 32.500 -0.050 0.000 0.840 39 K HN 0.452 nan 8.250 nan 0.000 0.519 40 G N 3.797 112.328 108.800 -0.448 0.000 2.295 40 G HA2 -0.246 3.714 3.960 0.000 0.000 0.287 40 G HA3 -0.246 3.714 3.960 0.000 0.000 0.287 40 G C 0.082 174.812 174.900 -0.282 0.000 1.055 40 G CA 0.648 45.271 45.100 -0.794 0.000 0.922 40 G HN 0.502 nan 8.290 nan 0.000 0.503 41 N N -0.404 118.293 118.700 -0.005 0.000 2.238 41 N HA 0.190 4.930 4.740 0.000 0.000 0.222 41 N C 1.693 177.320 175.510 0.194 0.000 1.133 41 N CA 0.159 53.253 53.050 0.074 0.000 0.854 41 N CB 0.175 38.694 38.487 0.052 0.000 1.041 41 N HN 0.413 nan 8.380 nan 0.000 0.510 42 L N 1.296 122.679 121.223 0.267 0.000 2.021 42 L HA -0.106 4.234 4.340 0.000 0.000 0.215 42 L C 2.258 179.143 176.870 0.025 0.000 1.074 42 L CA 2.101 56.953 54.840 0.020 0.000 0.760 42 L CB -0.974 40.881 42.059 -0.340 0.000 0.889 42 L HN 0.303 nan 8.230 nan 0.000 0.433 43 A N -1.198 121.669 122.820 0.079 0.000 2.019 43 A HA -0.210 4.111 4.320 0.000 0.000 0.219 43 A C 1.917 179.510 177.584 0.015 0.000 1.164 43 A CA 1.798 53.856 52.037 0.036 0.000 0.644 43 A CB -0.741 18.264 19.000 0.009 0.000 0.805 43 A HN 0.567 nan 8.150 nan 0.000 0.449 44 D N -0.445 119.974 120.400 0.030 0.000 2.117 44 D HA -0.098 4.542 4.640 0.000 0.000 0.198 44 D C 2.021 178.338 176.300 0.028 0.000 0.982 44 D CA 1.939 55.954 54.000 0.025 0.000 0.828 44 D CB -0.331 40.488 40.800 0.033 0.000 0.967 44 D HN 0.502 nan 8.370 nan 0.000 0.464 45 V N -2.689 117.253 119.914 0.047 0.000 3.650 45 V HA 0.593 4.713 4.120 0.000 0.000 0.271 45 V C 0.657 176.761 176.094 0.015 0.000 1.281 45 V CA 0.515 62.841 62.300 0.044 0.000 1.120 45 V CB -0.084 31.792 31.823 0.087 0.000 0.856 45 V HN 0.086 nan 8.190 nan 0.000 0.443 46 A N 0.339 123.154 122.820 -0.008 0.000 3.399 46 A HA 0.658 4.978 4.320 0.000 0.000 0.262 46 A C -2.989 174.570 177.584 -0.042 0.000 1.145 46 A CA -0.894 51.121 52.037 -0.036 0.000 0.916 46 A CB 0.098 19.056 19.000 -0.071 0.000 1.360 46 A HN 0.338 nan 8.150 nan 0.000 0.628 47 P HA 0.261 nan 4.420 nan 0.000 0.264 47 P C 1.309 178.575 177.300 -0.057 0.000 1.183 47 P CA 2.423 65.501 63.100 -0.038 0.000 0.763 47 P CB 0.723 32.404 31.700 -0.033 0.000 0.807 48 G N 1.321 110.081 108.800 -0.067 0.000 2.189 48 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 48 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 48 G C 0.232 175.058 174.900 -0.124 0.000 0.975 48 G CA 0.076 45.119 45.100 -0.094 0.000 0.644 48 G HN 0.495 nan 8.290 nan 0.000 0.537 49 K N 0.365 120.701 120.400 -0.107 0.000 2.095 49 K HA 0.764 5.084 4.320 0.000 0.000 0.252 49 K C -0.118 176.385 176.600 -0.160 0.000 0.977 49 K CA -0.290 55.899 56.287 -0.163 0.000 0.900 49 K CB 1.692 34.106 32.500 -0.142 0.000 1.060 49 K HN 0.147 nan 8.250 nan 0.000 0.449 50 S N 0.718 116.247 115.700 -0.284 0.000 2.569 50 S HA 0.456 4.927 4.470 0.000 0.000 0.280 50 S C -0.343 174.132 174.600 -0.208 0.000 1.111 50 S CA -0.816 57.213 58.200 -0.285 0.000 0.887 50 S CB 1.235 64.256 63.200 -0.299 0.000 1.095 50 S HN 0.315 nan 8.310 nan 0.000 0.476 51 I N 2.504 122.901 120.570 -0.288 0.000 2.556 51 I HA 0.517 4.687 4.170 0.000 0.000 0.284 51 I C 0.925 177.115 176.117 0.121 0.000 1.114 51 I CA 0.737 61.929 61.300 -0.180 0.000 1.418 51 I CB -0.133 37.690 38.000 -0.295 0.000 1.394 51 I HN 0.838 nan 8.210 nan 0.000 0.552 52 G N 2.769 111.667 108.800 0.164 0.000 2.442 52 G HA2 0.498 4.458 3.960 0.000 0.000 0.296 52 G HA3 0.498 4.458 3.960 0.000 0.000 0.296 52 G C -0.022 174.951 174.900 0.121 0.000 1.564 52 G CA 0.157 45.345 45.100 0.147 0.000 0.828 52 G HN 0.954 nan 8.290 nan 0.000 0.571 53 G N -0.056 108.832 108.800 0.147 0.000 2.218 53 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 53 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 53 G C 0.071 175.065 174.900 0.157 0.000 0.994 53 G CA 0.419 45.642 45.100 0.205 0.000 0.637 53 G HN 0.836 nan 8.290 nan 0.000 0.505 54 D N 0.599 121.081 120.400 0.136 0.000 2.368 54 D HA 0.345 4.985 4.640 0.000 0.000 0.240 54 D C 0.850 177.212 176.300 0.104 0.000 1.169 54 D CA 0.068 54.138 54.000 0.116 0.000 0.906 54 D CB 0.843 41.721 40.800 0.130 0.000 1.187 54 D HN 0.143 nan 8.370 nan 0.000 0.435 55 I N 1.510 122.127 120.570 0.079 0.000 2.618 55 I HA -0.050 4.120 4.170 0.000 0.000 0.284 55 I C 0.230 176.424 176.117 0.130 0.000 1.146 55 I CA 0.256 61.594 61.300 0.063 0.000 1.425 55 I CB -0.118 37.896 38.000 0.023 0.000 1.383 55 I HN 0.147 nan 8.210 nan 0.000 0.562 56 F N 5.815 125.763 119.950 -0.003 0.000 2.361 56 F HA 0.333 4.860 4.527 0.000 0.000 0.364 56 F C 1.197 176.984 175.800 -0.021 0.000 1.117 56 F CA -0.187 57.814 58.000 0.002 0.000 1.071 56 F CB 1.182 40.206 39.000 0.040 0.000 1.188 56 F HN 0.495 nan 8.300 nan 0.000 0.464 57 S N 3.854 119.181 115.700 -0.621 0.000 2.561 57 S HA -0.120 4.350 4.470 0.000 0.000 0.225 57 S C 0.617 174.766 174.600 -0.753 0.000 0.977 57 S CA 0.687 58.567 58.200 -0.533 0.000 0.926 57 S CB -0.807 62.182 63.200 -0.353 0.000 0.769 57 S HN 0.798 nan 8.310 nan 0.000 0.533 58 N N 1.600 119.373 118.700 -1.545 0.000 2.688 58 N HA -0.219 4.521 4.740 0.000 0.000 0.258 58 N C 0.492 175.667 175.510 -0.559 0.000 1.016 58 N CA 0.356 52.776 53.050 -1.050 0.000 0.747 58 N CB -1.029 37.032 38.487 -0.710 0.000 0.895 58 N HN 0.447 nan 8.380 nan 0.000 0.543 59 R N 0.038 120.236 120.500 -0.503 0.000 2.152 59 R HA -0.055 4.285 4.340 0.000 0.000 0.232 59 R C 0.919 177.104 176.300 -0.192 0.000 1.117 59 R CA 1.286 57.211 56.100 -0.291 0.000 0.981 59 R CB 0.001 30.148 30.300 -0.254 0.000 0.870 59 R HN 0.396 nan 8.270 nan 0.000 0.451 60 E N -0.246 119.856 120.200 -0.163 0.000 2.489 60 E HA 0.053 4.403 4.350 0.000 0.000 0.193 60 E C 0.911 177.438 176.600 -0.121 0.000 1.057 60 E CA 0.539 56.883 56.400 -0.093 0.000 0.866 60 E CB 0.610 30.304 29.700 -0.011 0.000 0.916 60 E HN 0.485 nan 8.360 nan 0.000 0.500 61 G N 2.628 111.313 108.800 -0.192 0.000 2.225 61 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 61 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 61 G C 1.043 175.806 174.900 -0.229 0.000 1.024 61 G CA 0.753 45.731 45.100 -0.202 0.000 0.784 61 G HN 0.162 nan 8.290 nan 0.000 0.507 62 K N -0.922 119.305 120.400 -0.288 0.000 2.148 62 K HA 0.113 4.433 4.320 0.000 0.000 0.204 62 K C 1.530 177.807 176.600 -0.538 0.000 1.050 62 K CA 0.681 56.773 56.287 -0.325 0.000 0.942 62 K CB 0.048 32.365 32.500 -0.306 0.000 0.724 62 K HN 0.544 nan 8.250 nan 0.000 0.446 63 L N 1.893 122.661 121.223 -0.758 0.000 2.360 63 L HA 0.269 4.609 4.340 0.000 0.000 0.271 63 L C -2.279 174.294 176.870 -0.496 0.000 1.057 63 L CA -2.428 51.836 54.840 -0.959 0.000 0.803 63 L CB 0.731 41.748 42.059 -1.737 0.000 1.207 63 L HN -0.209 nan 8.230 nan 0.000 0.445 64 P HA 0.046 nan 4.420 nan 0.000 0.261 64 P C -0.223 177.212 177.300 0.225 0.000 1.203 64 P CA 0.108 63.243 63.100 0.058 0.000 0.767 64 P CB 0.462 32.273 31.700 0.185 0.000 0.785 65 G N 2.984 111.851 108.800 0.112 0.000 2.509 65 G HA2 0.791 4.751 3.960 0.000 0.000 0.328 65 G HA3 0.791 4.751 3.960 0.000 0.000 0.328 65 G C -0.963 173.983 174.900 0.076 0.000 1.194 65 G CA -0.762 44.425 45.100 0.145 0.000 0.967 65 G HN 0.558 nan 8.290 nan 0.000 0.488 66 K N -1.369 119.058 120.400 0.045 0.000 2.740 66 K HA 0.423 4.743 4.320 0.000 0.000 0.279 66 K C -0.605 175.983 176.600 -0.020 0.000 1.038 66 K CA -0.670 55.620 56.287 0.005 0.000 0.887 66 K CB 0.566 33.065 32.500 -0.001 0.000 1.411 66 K HN 0.625 nan 8.250 nan 0.000 0.381 67 S N 0.650 116.336 115.700 -0.024 0.000 2.561 67 S HA 0.336 4.806 4.470 0.000 0.000 0.294 67 S C 1.433 176.003 174.600 -0.050 0.000 1.294 67 S CA 2.017 60.197 58.200 -0.033 0.000 1.055 67 S CB -0.426 62.758 63.200 -0.026 0.000 0.819 67 S HN 1.694 nan 8.310 nan 0.000 0.503 68 G N 3.811 112.575 108.800 -0.059 0.000 2.347 68 G HA2 -0.306 3.654 3.960 0.000 0.000 0.247 68 G HA3 -0.306 3.654 3.960 0.000 0.000 0.247 68 G C 0.250 175.075 174.900 -0.125 0.000 1.037 68 G CA 0.535 45.587 45.100 -0.079 0.000 0.622 68 G HN 0.932 nan 8.290 nan 0.000 0.521 69 R N 1.643 122.058 120.500 -0.142 0.000 2.410 69 R HA 0.569 4.909 4.340 0.000 0.000 0.288 69 R C -0.106 176.048 176.300 -0.243 0.000 1.051 69 R CA 0.624 56.577 56.100 -0.246 0.000 1.021 69 R CB 0.595 30.733 30.300 -0.270 0.000 1.032 69 R HN 0.390 nan 8.270 nan 0.000 0.481 70 T N 0.401 114.730 114.554 -0.374 0.000 2.912 70 T HA 0.475 4.825 4.350 0.000 0.000 0.299 70 T C -1.063 173.377 174.700 -0.433 0.000 1.052 70 T CA -0.814 61.124 62.100 -0.270 0.000 0.996 70 T CB 0.913 69.666 68.868 -0.191 0.000 1.070 70 T HN 0.570 nan 8.240 nan 0.000 0.465 71 W N 0.860 122.062 121.300 -0.162 0.000 2.647 71 W HA 0.797 5.457 4.660 0.000 0.000 0.353 71 W C 0.563 176.970 176.519 -0.186 0.000 1.080 71 W CA -0.928 56.322 57.345 -0.158 0.000 1.208 71 W CB 1.747 31.227 29.460 0.032 0.000 1.396 71 W HN 0.585 nan 8.180 nan 0.000 0.573 72 R N 0.823 121.248 120.500 -0.125 0.000 2.817 72 R HA 0.506 4.847 4.340 0.000 0.000 0.268 72 R C -1.064 175.130 176.300 -0.178 0.000 1.027 72 R CA -1.168 54.760 56.100 -0.287 0.000 0.928 72 R CB 2.771 32.610 30.300 -0.769 0.000 1.228 72 R HN 0.644 nan 8.270 nan 0.000 0.469 73 E N 0.249 120.491 120.200 0.069 0.000 2.408 73 E HA 0.808 5.158 4.350 0.000 0.000 0.275 73 E C -1.767 174.972 176.600 0.232 0.000 0.935 73 E CA -1.209 55.299 56.400 0.180 0.000 0.775 73 E CB 2.327 32.104 29.700 0.127 0.000 1.277 73 E HN 0.576 nan 8.360 nan 0.000 0.455 74 A N 1.769 124.695 122.820 0.176 0.000 2.549 74 A HA 0.515 4.835 4.320 0.000 0.000 0.297 74 A C -1.582 176.063 177.584 0.102 0.000 1.061 74 A CA -0.943 51.123 52.037 0.048 0.000 0.690 74 A CB 1.499 20.294 19.000 -0.342 0.000 1.287 74 A HN 0.636 nan 8.150 nan 0.000 0.402 75 D N 1.099 121.608 120.400 0.180 0.000 2.389 75 D HA 0.474 5.114 4.640 0.000 0.000 0.247 75 D C -0.099 176.300 176.300 0.166 0.000 1.128 75 D CA 0.515 54.603 54.000 0.147 0.000 0.884 75 D CB 0.676 41.521 40.800 0.076 0.000 1.194 75 D HN 0.283 nan 8.370 nan 0.000 0.441 76 I N 2.511 123.083 120.570 0.003 0.000 2.530 76 I HA 0.203 4.373 4.170 0.000 0.000 0.297 76 I C 0.404 176.420 176.117 -0.167 0.000 1.011 76 I CA -0.566 60.622 61.300 -0.186 0.000 1.107 76 I CB 1.544 39.115 38.000 -0.714 0.000 1.285 76 I HN 0.386 nan 8.210 nan 0.000 0.436 77 N N 2.786 121.390 118.700 -0.161 0.000 2.782 77 N HA -0.290 4.451 4.740 0.000 0.000 0.251 77 N C -0.504 174.982 175.510 -0.040 0.000 1.101 77 N CA 0.784 53.768 53.050 -0.111 0.000 0.764 77 N CB -1.641 36.770 38.487 -0.126 0.000 1.122 77 N HN 0.653 nan 8.380 nan 0.000 0.561 78 Y N 0.484 120.722 120.300 -0.103 0.000 2.310 78 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 78 Y C 1.498 177.331 175.900 -0.110 0.000 1.151 78 Y CA 0.765 58.813 58.100 -0.086 0.000 1.195 78 Y CB 1.086 39.498 38.460 -0.079 0.000 1.210 78 Y HN 0.019 nan 8.280 nan 0.000 0.483 79 T N 1.704 115.601 114.554 -1.095 0.000 3.250 79 T HA 0.189 4.539 4.350 0.000 0.000 0.265 79 T C -0.696 173.468 174.700 -0.892 0.000 0.973 79 T CA 0.501 62.169 62.100 -0.719 0.000 1.040 79 T CB 0.036 68.668 68.868 -0.394 0.000 1.167 79 T HN 0.632 nan 8.240 nan 0.000 0.471 80 S N -0.619 114.391 115.700 -1.150 0.000 2.611 80 S HA 0.617 5.087 4.470 0.000 0.000 0.270 80 S C -0.050 174.406 174.600 -0.240 0.000 1.131 80 S CA 0.047 57.950 58.200 -0.495 0.000 0.826 80 S CB 1.214 64.283 63.200 -0.218 0.000 1.095 80 S HN 1.287 nan 8.310 nan 0.000 0.461 81 G N 0.730 109.540 108.800 0.017 0.000 2.508 81 G HA2 0.027 3.988 3.960 0.000 0.000 0.220 81 G HA3 0.027 3.988 3.960 0.000 0.000 0.220 81 G C -0.787 174.143 174.900 0.049 0.000 1.287 81 G CA -0.351 44.739 45.100 -0.016 0.000 0.916 81 G HN 1.252 nan 8.290 nan 0.000 0.574 82 F N 2.138 122.222 119.950 0.223 0.000 2.429 82 F HA 0.544 5.071 4.527 0.000 0.000 0.348 82 F C 1.765 177.733 175.800 0.280 0.000 1.109 82 F CA -0.110 58.025 58.000 0.224 0.000 1.232 82 F CB 0.705 39.782 39.000 0.127 0.000 1.157 82 F HN 0.435 nan 8.300 nan 0.000 0.564 83 R N 2.025 122.754 120.500 0.381 0.000 2.679 83 R HA 0.049 4.390 4.340 0.000 0.000 0.268 83 R C 0.189 176.625 176.300 0.227 0.000 1.044 83 R CA -0.323 55.930 56.100 0.254 0.000 1.105 83 R CB 0.198 30.584 30.300 0.144 0.000 0.989 83 R HN 0.721 nan 8.270 nan 0.000 0.447 84 N N -0.609 118.210 118.700 0.198 0.000 2.531 84 N HA 0.035 4.776 4.740 0.000 0.000 0.301 84 N C 0.071 175.608 175.510 0.045 0.000 1.310 84 N CA -0.577 52.540 53.050 0.112 0.000 0.949 84 N CB 0.297 38.852 38.487 0.112 0.000 1.111 84 N HN 0.446 nan 8.380 nan 0.000 0.565 85 S N -3.002 112.708 115.700 0.016 0.000 2.602 85 S HA 0.242 4.712 4.470 0.000 0.000 0.240 85 S C -0.907 173.690 174.600 -0.005 0.000 0.992 85 S CA -0.697 57.499 58.200 -0.006 0.000 0.971 85 S CB -0.605 62.580 63.200 -0.024 0.000 0.855 85 S HN 0.438 nan 8.310 nan 0.000 0.481 86 D N 2.705 123.123 120.400 0.030 0.000 2.280 86 D HA 0.488 5.128 4.640 0.000 0.000 0.236 86 D C -0.008 176.315 176.300 0.039 0.000 1.082 86 D CA -0.189 53.858 54.000 0.078 0.000 0.834 86 D CB 1.003 41.834 40.800 0.052 0.000 1.100 86 D HN 0.204 nan 8.370 nan 0.000 0.486 87 R N 1.644 122.191 120.500 0.078 0.000 2.698 87 R HA 0.562 4.903 4.340 0.000 0.000 0.275 87 R C -0.625 175.820 176.300 0.242 0.000 1.001 87 R CA -0.848 55.289 56.100 0.062 0.000 0.896 87 R CB 2.440 32.650 30.300 -0.150 0.000 1.218 87 R HN 0.442 nan 8.270 nan 0.000 0.462 88 I N 2.202 122.912 120.570 0.233 0.000 2.562 88 I HA 0.415 4.585 4.170 0.000 0.000 0.301 88 I C -1.145 175.145 176.117 0.288 0.000 1.003 88 I CA -1.006 60.487 61.300 0.322 0.000 1.127 88 I CB 1.199 39.379 38.000 0.300 0.000 1.304 88 I HN 0.246 nan 8.210 nan 0.000 0.446 89 L N 7.992 129.423 121.223 0.347 0.000 2.381 89 L HA 0.454 4.794 4.340 0.000 0.000 0.274 89 L C -1.135 176.105 176.870 0.616 0.000 0.988 89 L CA -0.680 54.357 54.840 0.329 0.000 0.824 89 L CB 0.990 43.093 42.059 0.074 0.000 1.263 89 L HN 0.578 nan 8.230 nan 0.000 0.410 90 Y N 0.210 120.751 120.300 0.401 0.000 2.477 90 Y HA 0.768 5.318 4.550 0.000 0.000 0.347 90 Y C 0.087 175.985 175.900 -0.003 0.000 0.981 90 Y CA -1.451 56.820 58.100 0.284 0.000 1.033 90 Y CB 1.337 39.934 38.460 0.227 0.000 1.245 90 Y HN 0.580 nan 8.280 nan 0.000 0.455 91 S N 0.524 115.950 115.700 -0.455 0.000 2.713 91 S HA 0.335 4.805 4.470 0.000 0.000 0.283 91 S C 0.886 174.900 174.600 -0.978 0.000 1.161 91 S CA -0.122 57.421 58.200 -1.094 0.000 0.999 91 S CB 1.200 63.410 63.200 -1.650 0.000 1.039 91 S HN 1.035 nan 8.310 nan 0.000 0.548 92 S N 0.201 115.344 115.700 -0.928 0.000 2.419 92 S HA -0.137 4.334 4.470 0.000 0.000 0.233 92 S C 0.856 174.763 174.600 -1.154 0.000 1.016 92 S CA 1.028 58.673 58.200 -0.926 0.000 0.974 92 S CB -0.789 62.083 63.200 -0.546 0.000 0.786 92 S HN 0.894 nan 8.310 nan 0.000 0.492 93 D N -0.621 119.247 120.400 -0.886 0.000 2.358 93 D HA 0.032 4.672 4.640 0.000 0.000 0.224 93 D C -0.426 175.590 176.300 -0.473 0.000 1.123 93 D CA -0.584 53.051 54.000 -0.608 0.000 0.833 93 D CB -1.220 39.396 40.800 -0.307 0.000 0.946 93 D HN 0.654 nan 8.370 nan 0.000 0.505 94 W N -0.393 120.797 121.300 -0.184 0.000 4.706 94 W HA -0.220 4.440 4.660 0.000 0.000 0.366 94 W C -0.568 175.944 176.519 -0.011 0.000 1.382 94 W CA -0.645 56.645 57.345 -0.092 0.000 0.832 94 W CB -2.152 27.232 29.460 -0.127 0.000 2.504 94 W HN 0.031 nan 8.180 nan 0.000 1.403 95 L N 1.581 122.814 121.223 0.015 0.000 2.380 95 L HA 0.392 4.732 4.340 0.000 0.000 0.273 95 L C 0.637 177.730 176.870 0.373 0.000 1.138 95 L CA -0.576 54.379 54.840 0.191 0.000 0.832 95 L CB 0.363 42.554 42.059 0.221 0.000 1.124 95 L HN -0.047 nan 8.230 nan 0.000 0.454 96 I N 4.874 125.650 120.570 0.344 0.000 2.410 96 I HA 0.308 4.478 4.170 0.000 0.000 0.286 96 I C -0.648 175.611 176.117 0.237 0.000 1.009 96 I CA -0.587 60.929 61.300 0.361 0.000 1.111 96 I CB 0.987 39.129 38.000 0.237 0.000 1.262 96 I HN 0.423 nan 8.210 nan 0.000 0.443 97 Y N 4.910 125.377 120.300 0.278 0.000 2.602 97 Y HA 0.631 5.181 4.550 0.000 0.000 0.342 97 Y C 0.200 176.202 175.900 0.170 0.000 1.029 97 Y CA -0.928 57.286 58.100 0.189 0.000 1.080 97 Y CB 2.117 40.673 38.460 0.159 0.000 1.284 97 Y HN 0.484 nan 8.280 nan 0.000 0.485 98 K N -0.876 119.668 120.400 0.241 0.000 2.480 98 K HA 0.829 5.149 4.320 0.000 0.000 0.258 98 K C -1.526 175.051 176.600 -0.038 0.000 0.990 98 K CA -0.916 55.409 56.287 0.062 0.000 0.857 98 K CB 2.460 34.721 32.500 -0.398 0.000 1.384 98 K HN 0.548 nan 8.250 nan 0.000 0.446 99 T N 0.017 114.501 114.554 -0.117 0.000 2.952 99 T HA 0.342 4.692 4.350 0.000 0.000 0.305 99 T C -0.364 174.254 174.700 -0.137 0.000 1.064 99 T CA -0.308 61.606 62.100 -0.310 0.000 1.008 99 T CB 1.457 69.904 68.868 -0.701 0.000 1.078 99 T HN 0.795 nan 8.240 nan 0.000 0.459 100 T N -0.030 114.449 114.554 -0.127 0.000 3.145 100 T HA 0.274 4.624 4.350 0.000 0.000 0.281 100 T C 0.042 174.718 174.700 -0.040 0.000 1.003 100 T CA -0.025 62.073 62.100 -0.003 0.000 0.901 100 T CB -0.144 68.746 68.868 0.036 0.000 1.112 100 T HN 0.624 nan 8.240 nan 0.000 0.535 101 D N -0.130 120.208 120.400 -0.103 0.000 2.895 101 D HA 0.114 4.754 4.640 0.000 0.000 0.350 101 D C 0.122 176.422 176.300 0.001 0.000 1.389 101 D CA -0.707 53.266 54.000 -0.046 0.000 0.812 101 D CB -1.368 39.402 40.800 -0.050 0.000 1.164 101 D HN 0.506 nan 8.370 nan 0.000 0.455 102 H N 0.888 119.844 119.070 -0.189 0.000 2.677 102 H HA -0.303 4.254 4.556 0.000 0.000 0.321 102 H C -0.521 174.807 175.328 0.000 0.000 1.171 102 H CA 0.771 56.728 56.048 -0.150 0.000 1.139 102 H CB -1.137 28.660 29.762 0.058 0.000 1.515 102 H HN 0.454 nan 8.280 nan 0.000 0.423 103 Y N -2.880 117.262 120.300 -0.262 0.000 4.798 103 Y HA -0.413 4.137 4.550 0.000 0.000 0.237 103 Y C 1.741 177.442 175.900 -0.331 0.000 1.017 103 Y CA 1.361 59.191 58.100 -0.450 0.000 2.010 103 Y CB -2.015 36.397 38.460 -0.080 0.000 1.582 103 Y HN 0.523 nan 8.280 nan 0.000 0.621 104 Q N 0.310 120.033 119.800 -0.128 0.000 2.016 104 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 104 Q C 1.219 177.185 176.000 -0.056 0.000 0.978 104 Q CA 1.766 57.551 55.803 -0.031 0.000 0.833 104 Q CB 0.143 28.874 28.738 -0.011 0.000 0.895 104 Q HN 0.620 nan 8.270 nan 0.000 0.427 105 T N -2.291 112.144 114.554 -0.198 0.000 2.924 105 T HA 0.638 4.988 4.350 0.000 0.000 0.291 105 T C -0.822 173.672 174.700 -0.342 0.000 1.045 105 T CA -0.825 61.214 62.100 -0.103 0.000 1.015 105 T CB 1.319 70.167 68.868 -0.033 0.000 1.103 105 T HN -0.036 nan 8.240 nan 0.000 0.496 106 F N 0.059 120.024 119.950 0.024 0.000 2.556 106 F HA 0.606 5.133 4.527 0.000 0.000 0.314 106 F C 0.296 176.167 175.800 0.118 0.000 1.106 106 F CA -0.723 57.309 58.000 0.054 0.000 0.911 106 F CB 2.792 41.813 39.000 0.035 0.000 1.190 106 F HN 0.611 nan 8.300 nan 0.000 0.448 107 T N 2.444 117.145 114.554 0.244 0.000 2.807 107 T HA 0.279 4.629 4.350 0.000 0.000 0.279 107 T C -0.528 174.174 174.700 0.003 0.000 0.993 107 T CA -0.899 61.263 62.100 0.104 0.000 0.970 107 T CB 1.436 70.278 68.868 -0.043 0.000 0.950 107 T HN 0.442 nan 8.240 nan 0.000 0.441 108 K N 3.069 123.329 120.400 -0.234 0.000 2.298 108 K HA 0.332 4.652 4.320 0.000 0.000 0.280 108 K C 0.841 177.252 176.600 -0.315 0.000 1.032 108 K CA -0.231 55.620 56.287 -0.726 0.000 0.958 108 K CB 0.267 32.305 32.500 -0.771 0.000 0.978 108 K HN 0.714 nan 8.250 nan 0.000 0.472 109 I N -0.078 120.348 120.570 -0.240 0.000 4.439 109 I HA 0.303 4.473 4.170 0.000 0.000 0.331 109 I C 0.034 176.121 176.117 -0.051 0.000 1.345 109 I CA -0.648 60.588 61.300 -0.106 0.000 1.193 109 I CB 0.415 38.378 38.000 -0.061 0.000 1.221 109 I HN 0.270 nan 8.210 nan 0.000 0.429 110 R N 0.000 120.468 120.500 -0.053 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 110 R CB 0.000 30.332 30.300 0.054 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535